(S)-PIA   Click here for help

GtoPdb Ligand ID: 415

Synonyms: (S)-PIA
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 125.55
Molecular weight 385.18
XLogP 1.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NC(Cc1ccccc1)C
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@H](Cc1ccccc1)C
InChI InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13+,15+,16+,19+/m0/s1
InChI Key RIRGCFBBHQEQQH-KFAHYOAQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2S)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
Synonyms Click here for help
(S)-PIA
Database Links Click here for help
BindingDB Ligand 50118810
ChEMBL Ligand CHEMBL420705
GtoPdb PubChem SID 135651063
PubChem CID 5312112
Search Google for chemical match using the InChIKey RIRGCFBBHQEQQH-KFAHYOAQSA-N
Search Google for chemicals with the same backbone RIRGCFBBHQEQQH
Search UniChem for chemical match using the InChIKey RIRGCFBBHQEQQH-KFAHYOAQSA-N
Search UniChem for chemicals with the same backbone RIRGCFBBHQEQQH